methyl 3-cyclobutyl-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

• ChemBase编号: 247731
• 分子式: C26H25O3P
• 平均质量: 416.448661
• 单一同位素质量: 416.15413129
• SMILES: C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)(C(=O)C1CCC1)C(=O)OC
• Canonical SMILES: COC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)C1CCC1
• InChI: InChI=1S/C26H25O3P/c1-29-26(28)25(24(27)20-12-11-13-20)30(21-14-5-2-6-15-21,22-16-7-3-8-17-22)23-18-9-4-10-19-23/h2-10,14-20H,11-13H2,1H3
• InChIKey: JPRAQSRPVZNRFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutyl-3-oxo-2-(triphenyl-λ^5-phosphanylidene)propanoate
• IUPAC传统名: methyl 3-cyclobutyl-3-oxo-2-(triphenyl-λ^5-phosphanylidene)propanoate
• 别名: methyl 3-cyclobutyl-3-oxo-2-(triphenyl-$l^{5}-phosphanylidene)propanoate

登记号

• PubChem SID: 164303641
• PubChem CID: 71758292

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 8.0529
• LogD (pH = 7.4): 8.0529
• Log P: 8.0529
• 摩尔折射率: 120.285 cm^3
• 极化性: 47.30027 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 7.373

产品相关信息

• 纯度: 95%